Research group
High Performance Computing in Molecular Modelling
Position
Researcher
João T. S. COIMBRA is a junior researcher at the Portuguese Research Centre for Sustainable Chemistry (LAQV, REQUIMTE). His research currently focuses on the application of multi-resolution computational methods to explore the molecular mechanisms responsible for antimicrobial resistance, such as antibiotic modification and degradation by enzymes. He graduated in biochemistry and received his Ph.D. in Sustainable Chemistry in 2017 from the Universities of Porto and Nova Lisbon, with specialization in Computational Biochemistry. During his Ph.D. he was also a young research consultant for the PepsiCo, Inc corporation. He then joined the Research Unit on Applied Molecular Biosciences (UCIBIO) as a postdoctoral fellow to develop new drugs to fight type-II diabetes. In 2020, he was awarded a Recognized Researcher (R2) position by the highly competitive Individual Call of the Portuguese National Science Foundation (CEECIND, FCT), a position he currently holds. He authored more than 30 indexed publications (h-index: 12, >550 total citations - Web of Science) including highly prestigious journals, such as JACS Au, Chemical Science, and Journal of Molecular Biology. He has participated in several research projects, including advanced computing projects in Portugal (as a principal investigator and co-principal investigator), USA (OLCF-ORNL) and Europe (PRACE).
Representative Publications
Beyond the TPP+ “gold standard”: a new generation mitochondrial delivery vector based on extended PN frameworks
10.1039/D2SC06508H
The importance of intramolecular hydrogen bonds on the translocation of the small drug piracetam through a lipid bilayer
10.1039/d0ra09995c
Passive Diffusion of Ciprofloxacin and its Metalloantibiotic: A Computational and Experimental study
10.1016/j.jmb.2021.166911
Deciphering the Catalytic Mechanism of Virginiamycin B Lyase with Multiscale Methods and Molecular Dynamics Simulations
10.1021/acs.jcim.3c00962